ACCESSION: MSBNK-Eawag-EA289814
RECORD_TITLE: Iobitridol; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2898

CH$NAME: Iobitridol
CH$NAME: 1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-((5-hydroxy-2-(hydroxymethyl)-1-oxopropyl)amino)-2,4,6-triiodo-N,N'-dimethyl-
CH$NAME: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₈I₃N₃O₉
CH$EXACT_MASS: 834.8960
CH$SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
CH$LINK: CAS 136949-58-1
CH$LINK: KEGG D01181
CH$LINK: PUBCHEM CID:65985
CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 59379
CH$LINK: COMPTOX DTXSID90869865

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.0023
MS$FOCUSED_ION: PRECURSOR_M/Z 835.9032
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00lr-0000001930-6ebd6829b69d74f40d9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  293.8979 C2H3IN2O7+ 1 293.8979 -0.34
  325.9344 C14H3IN2+ 1 325.9335 2.74
  402.0308 C16H19IO4+ 2 402.0323 -3.53
  416.9958 C17H12IN3O2+ 2 416.9969 -2.68
  474.9992 C15H25I2O+ 3 474.9989 0.55
  522.0732 C20H27IO8+ 2 522.0745 -2.52
  546.945 C14H19I2N3O4+ 3 546.946 -1.78
  584.9017 C19H13I2N3O3+ 3 584.9041 -4.05
  602.9116 C16H17I2N2O7+ 3 602.912 -0.57
  628.7921 C12H12I3N2O4+ 3 628.7926 -0.7
  647.9705 C18H24I2N3O7+ 2 647.9698 0.98
  659.8334 C10H19I3N2O7+ 3 659.8321 1.98
  689.9801 C20H26I2N3O8+ 1 689.9804 -0.39
  712.8141 C16H16I3N2O6+ 3 712.8137 0.55
  715.8609 C16H21I3N3O5+ 3 715.861 -0.09
  730.8245 C19H16I3N3O4+ 2 730.827 -3.4
  733.8716 C13H25I3N2O9+ 3 733.8689 3.71
  769.8734 C19H23I3N3O6+ 1 769.8716 2.4
  787.881 C19H25I3N3O7+ 1 787.8821 -1.42
  799.8821 C20H25I3N3O7+ 1 799.8821 -0.04
  817.8929 C20H27I3N3O8+ 1 817.8927 0.26
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  293.8979 7941.6 10
  325.9344 2137.7 2
  402.0308 6578.8 8
  416.9958 2823.6 3
  474.9992 31055.7 41
  522.0732 11019.4 14
  546.945 11588.8 15
  584.9017 5787.7 7
  602.9116 158423.8 212
  628.7921 33162.2 44
  647.9705 5192.6 6
  659.8334 4417.7 5
  689.9801 11325.9 15
  712.8141 5585.2 7
  715.8609 231676 310
  730.8245 17967.5 24
  733.8716 745796.5 999
  769.8734 4543.9 6
  787.881 6190.7 8
  799.8821 20926.6 28
  817.8929 385673.8 516
//